,index,ckpt,original_molecule,generated_molecule,original_sas,target_sas,sas
0,0,200000,CCCN(C)N=Nc1ccc(cc1)C(=O)O,CCCCCC(=O)N(C)N=Nc1ccc(C(=O)OC)cc1,2.503945678145536,2.5,2.455592957302196
1,0,200000,CCCN(C)N=Nc1ccc(cc1)C(=O)O,CC=CC(=O)C(=CC=CCC)N1Cc2cc(ccc2CO)N=N1,2.503945678145536,4.8,4.8110267173785735
2,1,200000,CN1CCC[C@H]1c2cccnc2,CCCCCNC(=O)CCCC[CH]c1ccc(C)nc1,2.499925511448076,2.5,2.441014580816539
3,1,200000,CN1CCC[C@H]1c2cccnc2,CC=NCCC(=CC(=CN(C)CC)CO)C[CH]N(C=O)C(=CC=CC#N)CN,2.499925511448076,4.8,4.906161590616708
4,2,200000,CCCCCC(O)c1cccc(OCc2cccc(c2)C(=O)OC)c1,CC(=O)CCCCCCc1cc(O)cc(OC(=O)c2ccc(O)cc2CO)c1,2.34394780655429,2.5,2.4638495564969833
5,2,200000,CCCCCC(O)c1cccc(OCc2cccc(c2)C(=O)OC)c1,C=C(O)CC(C)C(=C)CC(ON)c1cccc(OC2C(C(=C)C)=CC(C)=C2CC(=O)OC)c1,2.34394780655429,4.8,4.761778907202265
6,3,200000,CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12,Cc1[nH]c(C)c(C(=O)CCN2CCOCC2)c1CCCCN1CCCC1,3.1678431578087736,2.5,2.5213131817713528
7,3,200000,CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12,C=C1C2=CN(C#COCCN(C)N)CC2C(=O)c2c1[nH]c(CC)c2CC(=O)O,3.1678431578087736,4.8,4.824104421775828
8,4,200000,COc1cc(cc(OC)c1OC)C(=O)N2CCN(C(COC(=O)CC(C)(C)C)C2)C(=O)c3cc(OC)c(OC)c(OC)c3,CCCCOCCCN(CC(=O)NC(=O)c1ccc(OCC)c(OC)c1)C(=O)c1cc(OC)c(O)c(OC)c1,3.1903283737029575,2.5,2.513552493954082
9,4,200000,COc1cc(cc(OC)c1OC)C(=O)N2CCN(C(COC(=O)CC(C)(C)C)C2)C(=O)c3cc(OC)c(OC)c(OC)c3,CCOc1cc(C(=O)NC2CN(CCO)C(O)c3cc(OC)c(OC)c(OC=N)c3C2OC(=O)CC(C)(C)C)c(N)c2c1OCCO2,3.1903283737029575,4.8,4.770314350647224
10,5,200000,Cc1cc(C)cc(c1)N2C(=O)Cc3ccccc3C2=O,CCc1cc(N2CCc3ccc(O)cc3C2)cc2c1CC2,2.0217600261606687,2.5,2.4836426116049317
11,5,200000,Cc1cc(C)cc(c1)N2C(=O)Cc3ccccc3C2=O,C=Cc1c(O)cc(N=C)cc1C(O)N(C(=O)O)C(C=O)=CC(C)=CC#CC,2.0217600261606687,4.8,4.879300186603533
12,6,200000,CCCCCCCCCCCCc1ccc(OCCCC(C)(C)C(=O)O)cc1OCCCC(C)(C)C(=O)O,CCCCCCCCCCCc1c(CCC(C)(C)C)oc2cc(OCCCC3CC3)ccc12,2.651052889963747,2.5,2.6161178048089226
13,6,200000,CCCCCCCCCCCCc1ccc(OCCCC(C)(C)C(=O)O)cc1OCCCC(C)(C)C(=O)O,CC(COc1cc(OCCCC(C)(C)C(=O)O)ccc1CCCC1CC(N)C1C(CC1=CC1)=NN)C(=O)C(C(=O)O)C(C)C,2.651052889963747,4.8,4.88922657272167
14,7,200000,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,CCCCCC(=O)Nc1cccc([CH]CN[CH]C(=O)c2ccc(OC)cc2)c1,3.0109378086456253,2.5,2.6256111985088157
15,7,200000,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,COC(=O)Oc1ccc2cc1C([C@H](O)c1ccc(OC)c(N)c1)N(C)[C@H](C)C2=N,3.0109378086456253,4.8,4.701882966194763
16,8,200000,CC12CC3CC(C)(C1)CC(N)(C3)C2,CCCCCC(CCC)CC(C)C,5.136069954855154,2.5,2.457895787961151
17,8,200000,CC12CC3CC(C)(C1)CC(N)(C3)C2,C=C(C(C)CC(N)CN)C(CO)CC(C=O)COC,5.136069954855154,4.8,4.808344641835928
18,9,200000,CC(C)NCC(O)COC(=O)c1ccc(NC(=O)C)cc1,CC(C)(NCCCOCc1cccc(C(=O)C(=O)N2CCC2)c1)C(=O)O,2.3864721974244034,2.5,2.456256358369405
19,9,200000,CC(C)NCC(O)COC(=O)c1ccc(NC(=O)C)cc1,C=CC(C)NCC(O)(c1cc(CN)cc(O)c1NC(=O)C(=N)O)C(N)OC,2.3864721974244034,4.8,4.765283349613901
20,10,200000,CCC1=C(CNC1=O)c2ccc(cc2)n3ccnc3,CCc1cn2c(ncc3cc(CC(=O)NCCCCCCCCC(C)=O)ccc32)n1,2.621646985482558,2.5,2.6121536391782616
21,10,200000,CCC1=C(CNC1=O)c2ccc(cc2)n3ccnc3,CN1C(=O)C2=C(c3ccc(-n4c(C#N)nc(OCO)c4O)cc3)C1C2C#N,2.621646985482558,4.8,4.970860513369394
22,11,200000,CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c3cn(CCOCCO)c4ccccc34)c5ccccc15,CCOC(=O)Cn1cc(CC(=O)NC(=O)Cc2cn(CCCN3CC3)c3ccccc23)c2ccccc21,2.7908660302510473,2.5,2.589754564358447
23,11,200000,CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c3cn(CCOCCO)c4ccccc34)c5ccccc15,CCOC(=O)COCC(NO)n1cc2c3c(cc(C=O)cc31)C(=O)C2=C(C=O)c1cn(C(O)CCN(C)C=O)c2ccccc12,2.7908660302510473,4.8,4.823714655021945
24,12,200000,Cc1c(ccc2nc(N)nc(N)c12)C(=O)NC(CCC(=O)O)C(=O)O,CCc1coc(=O)c(NC(=O)c2ccc3ncnc(N)c3c2)c1,2.8163093013554725,2.5,2.4839125540389215
25,12,200000,Cc1c(ccc2nc(N)nc(N)c12)C(=O)NC(CCC(=O)O)C(=O)O,CON(N)c1nc(N)nc2ccc(C(O)NC(C)(N)CC(N)(O)C(=O)O)c(C#N)c12,2.8163093013554725,4.8,4.874163329396771
26,13,200000,COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)Nc4ccccc4,CCN(CCNc1nc(C)c2cc(OC)c(OC)cc2n1)C(=O)Nc1ccccc1N1CCC1,2.167658290341052,2.5,2.494510419346094
27,13,200000,COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)Nc4ccccc4,C=NNCNC(C(N)=O)N(C(=O)N=C=Nc1ncnc2c(O)c(OC)c(OC=O)c(C)c12)c1cc(C)ccc1NO,2.167658290341052,4.8,4.915286882279185
28,14,200000,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,CCCCCNCCN1Cc2c(C)ccc(CCCC(C)=O)c2C1=O,2.597498313427911,2.5,2.60132332408873
29,14,200000,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,CNc1c(C)cccc1C(ON=O)N(C=O)C(O)(C(=O)N(N)C=O)C(C)=NO,2.597498313427911,4.8,4.828608284045813
30,15,200000,OC(=O)c1ccccc1,CCCOCc1ccc(NO)cc1NC,1.0549172379947862,2.5,2.493423228694027
31,15,200000,OC(=O)c1ccccc1,CNc1c2cc(NO)c(c1C=O)OC2O,1.0549172379947862,4.8,4.822044981436429
32,16,200000,CCCCCCCC1=CC(=CC(=O)O1)OC,COc1c(C)c(CCCCCC2CCCCC2)oc(=O)c1O,2.1583761676560247,2.5,2.5729126872115717
33,16,200000,CCCCCCCC1=CC(=CC(=O)O1)OC,C=C(CNN)C(O)=C(C(O)C#N)C(O)C(C(=C)N)c1oc(=O)cc(OC(=O)O)c1NO,2.1583761676560247,4.8,5.183933777065046
34,17,200000,CCOc1ccc2c(c1)c(CCNC(=O)C3CC3)c4c5ccccc5CCCn24,CCCNCc1c(CCC)c2ccccc2c2[nH]c3ccc(O)cc3c12,2.3635962402025434,2.5,2.527357489463661
35,17,200000,CCOc1ccc2c(c1)c(CCNC(=O)C3CC3)c4c5ccccc5CCCn24,CCOc1c(N)cc2[nH]c(-c3ccc(O)cc3CC=C=O)c(CC3(N)NC(=O)C4C(=O)C43)c2c1C,2.3635962402025434,4.8,4.810018063470233
36,18,200000,CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2,COc1cccc(CCCCCCC(=O)c2ccc3ooc3c2)c1,3.0273989406447503,2.5,2.4585248919021065
37,18,200000,CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2,COc1ccc2c(N)c1OCC(C1COc3cc(c(C)cc3O)C1)C2,3.0273989406447503,4.8,4.852392112745613
38,19,200000,CCN1c2ccccc2Cc3c(O)ncnc13,CCCn1c2ccc(C)cc2c(=O)c2c(O)nc(N)nc21,2.635329690160809,2.5,2.525251047487872
39,19,200000,CCN1c2ccccc2Cc3c(O)ncnc13,C#Cc1cc2oc3nc(CC)nc4c3c(=C)c(c1)c2n4CN,2.635329690160809,4.8,4.847390866685405
40,20,200000,CN1C(=O)C2(OCCO2)c3ccccc13,CNc1cccc(N(C)C(=O)COCCOCCO)c1C,2.911960697773365,2.5,2.5110611270634706
41,20,200000,CN1C(=O)C2(OCCO2)c3ccccc13,C=C(O)OC(O)c1c(N(C=O)CN(C)N)cc(O)c(N=N)c1N,2.911960697773365,4.8,4.848442074662423
42,21,200000,CN1C(=O)NC2=C(N(C)C(=O)N2)C1=O,CCCCCn1c(C)nc2[nH]c(=O)n(CCC)c(=O)c21,2.952355429766982,2.5,2.4923829282585697
43,21,200000,CN1C(=O)NC2=C(N(C)C(=O)N2)C1=O,C=C1C(=O)N(C)C(O)N=C(O)N1C1OCOCN1COC,2.952355429766982,4.8,4.900479527776803
44,22,200000,CN(C)c1ncnc2c1ncn2Cc3cccc(C)c3,CCCCCC(=O)Nc1ncnc2c1nc(CC)n2C(=O)c1ccc(CC)cc1,2.252770046403585,2.5,2.4825889365306057
45,22,200000,CN(C)c1ncnc2c1ncn2Cc3cccc(C)c3,C=C=CN(CN)c1nc(C(=N)O)nc2c1ncn2C(C#N)(NC)c1cc(C)c(N)c(C#N)c1O,2.252770046403585,4.8,4.968329815516288
46,23,200000,Cc1cccc(CC2CCc3nc(N)nc(N)c3C2)c1,CCCc1c(N)nc(N)nc1CCCCc1cc(C)cc(CC)c1,2.877834250926181,2.5,2.496860817767285
47,23,200000,Cc1cccc(CC2CCc3nc(N)nc(N)c3C2)c1,Cc1nc2nc3c1CC(=C(O)c1cccc4c1C4)CC3N2,2.877834250926181,4.8,4.7921352634602155
48,24,200000,CC(C)NCC(O)COC(=O)c1ccc(CO)cc1,CCCOC(=O)c1cc(C(=O)OCC(=O)CNC(C)C)ccc1COC(=O)O,2.435865919769318,2.5,2.5595970183468744
49,24,200000,CC(C)NCC(O)COC(=O)c1ccc(CO)cc1,C=CC(C#N)NCC(O)C(O)c1cc(C=O)cc(N)c1C(O)CO,2.435865919769318,4.8,4.806976367686044
50,25,200000,OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,CCOC(=O)CN(CCOCCCN1CC1)CCN(CCO)CCOC,2.171402762983991,2.5,2.5071230616449043
51,25,200000,OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,COCCN1C(C(O)O)C1C1(O)C(CO)N1CCO,2.171402762983991,4.8,4.823279809256743
52,26,200000,CN(CC=C)CC(N(C)CC=C)C(=O)Nc1c(C)cccc1C,CCCC(=O)N(C)CCC(=O)N(CCCN(C)CCC)c1c(C)cccc1C,3.170884283099147,2.5,2.5269820385897876
53,26,200000,CN(CC=C)CC(N(C)CC=C)C(=O)Nc1c(C)cccc1C,C=CCN(C)C(C(=N)N(C(N)C#N)C(C=C)Nc1c(CO)cccc1CNNC)C(C)=O,3.170884283099147,4.8,4.997128349350934
54,27,200000,OCCCc1cc2OCCc2cc1O,CCCOC(=O)CCc1c(O)c(CC)cc(OCCCOC)c1O,2.3759102010767545,2.5,2.4694712655284796
55,27,200000,OCCCc1cc2OCCc2cc1O,C=C(CO)C1c2ccc(cc2O)C1C(O)O,2.3759102010767545,4.8,4.754397674464678
56,28,200000,Cc1cc(CCCCCCCOc2ccc(cc2)C3=NC(C)(C)CO3)on1,CCCCOCc1ccc(OCCC(=O)CCCCc2cc(C)no2)cc1,2.538904660062874,2.5,2.3280863168676067
57,28,200000,Cc1cc(CCCCCCCOc2ccc(cc2)C3=NC(C)(C)CO3)on1,C#CC(C)(N)COCc1ccc2c(c1)C(CCCC(CC#N)C(N)Cc1onc(CN)c1OC)O2,2.538904660062874,4.8,4.869274414161963
58,29,200000,CCCCCCN1CCN2CC(c3ccccc3)c4ccccc4C2C1,CCCCN(CCCCCCNC)CCNCC(C)(c1ccccc1)c1ccccc1,2.8916990789156607,2.5,2.4759575497562434
59,29,200000,CCCCCCN1CCN2CC(c3ccccc3)c4ccccc4C2C1,C=C1NC(c2c(N)cccc2C(C)c2ccc(O)cc2)(C(CC)C(CC)NC)CNC1O,2.8916990789156607,4.8,4.794479907262801
60,30,200000,COc1c2OC(=O)C=Cc2c(COCCCO)c3ccoc13,CCCOC(=O)c1c2ccoc2cc2oc(=O)ccc12,2.7616244560878567,2.5,2.408063163812491
61,30,200000,COc1c2OC(=O)C=Cc2c(COCCCO)c3ccoc13,C=C(O)OCCOCC(C)COC(O)c1c2c(c(OC(N)=O)c3occ(N)c13)OCC=C2,2.7616244560878567,4.8,4.7324444131486585
